2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)

C27H42N2O4 — CID 67933339

IUPAC2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)
SMILESCCC(C)(CC)C(C(=O)[O-])C(=O)[O-].C[N+](C)(C)c1ccccc1.C[N+](C)(C)c1ccccc1
InChIInChI=1S/2C9H14N.C9H16O4/c2*1-10(2,3)9-7-5-4-6-8-9;1-4-9(3,5-2)6(7(10)11)8(12)13/h2*4-8H,1-3H3;6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/q2*+1;/p-2
InChIKeyVGIKYBCZFMUHAV-UHFFFAOYSA-L
MW458.64 g/mol
LogP2.70
Rot. Bonds7

About 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)

2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium) (PubChem CID 67933339) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium).

Molecular Properties

Compound Name2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)
PubChem CID67933339
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)
SMILESCCC(C)(CC)C(C(=O)[O-])C(=O)[O-].C[N+](C)(C)c1ccccc1.C[N+](C)(C)c1ccccc1
InChIInChI=1S/2C9H14N.C9H16O4/c2*1-10(2,3)9-7-5-4-6-8-9;1-4-9(3,5-2)6(7(10)11)8(12)13/h2*4-8H,1-3H3;6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/q2*+1;/p-2
InChIKeyVGIKYBCZFMUHAV-UHFFFAOYSA-L
XLogP2.70
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propanoate;trimethyl(phenyl)azanium
CID 70571170
oxalate;bis(trimethyl(phenyl)azanium)
CID 66900184
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CID 12512092
prop-2-enoate;trimethyl(phenyl)azanium
CID 126506580
trimethyl(phenyl)azanium fluoride
CID 15787908
trimethyl(phenyl)azanium permanganate
CID 134811481
2,2-dimethylbutane tribenzoate
CID 22607007
propanoate;triethyl(phenyl)azanium
CID 146567529
2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
CID 171375902
benzyl(trimethyl)azanium;propanoate
CID 87903949
fluoro(dioxido)borane;bis(trimethyl(phenyl)azanium)
CID 66672523
butane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 174383117

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)?
The IUPAC name of 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium) (CID 67933339) is 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium).
What is the SMILES notation for 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)?
The canonical SMILES for 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium) is CCC(C)(CC)C(C(=O)[O-])C(=O)[O-].C[N+](C)(C)c1ccccc1.C[N+](C)(C)c1ccccc1.
What is the InChIKey of 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)?
The InChIKey is VGIKYBCZFMUHAV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H14N.C9H16O4/c2*1-10(2,3)9-7-5-4-6-8-9;1-4-9(3,5-2)6(7(10)11)8(12)13/h2*4-8H,1-3H3;6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/q2*+1;/p-2.
What are the key properties of 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)?
2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium) has a molecular weight of 458.64 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium) is sourced from PubChem (CID 67933339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).